#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/08/2100801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100801
loop_
_publ_author_name
'Howard, J. A. K.'
'Keller, P. A.'
'Vogt, T.'
'Taylor, A. L.'
'Dix, N. D.'
'Spencer, J. L.'
_publ_section_title
;
 Low-temperature neutron diffraction study of
 [ReH₅(PPhⁱPr₂)₂(SiHPh₂)₂] and low-temperature X-ray
 diffraction study of [ReH₅(PCyp₃)₂(SiH₂Ph)₂]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              438
_journal_page_last               444
_journal_paper_doi               10.1107/S0108768191014428
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C48 H65 P2 Re Si2'
_chemical_formula_weight         946.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                96.824(3)
_cell_angle_beta                 116.169(3)
_cell_angle_gamma                87.313(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8790(10)
_cell_length_b                   16.7540(10)
_cell_length_c                   12.6370(10)
_cell_volume                     2241.2(3)
_diffrn_radiation_type           Ge
_diffrn_radiation_wavelength     1.3168
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             208
_cod_data_source_file            ha0088.cif
_cod_data_source_block           ha0088a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        2238.8(6)
_cod_original_formula_sum        'C48 H65 P2 Re1 Si2'
_cod_database_code               2100801
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Re .2466(3) .2856(2) .2327(3) .0035(9)
P(1) .2344(6) .3662(4) .4017(6) .0075(16)
P(2) .1640(6) .2795(4) .0173(5) .0039(16)
Si(1) .4781(8) .3078(5) .3474(7) .008(2)
Si(2) .1649(8) .1444(5) .1949(7) .008(2)
C(01) .3406(3) .33141(17) .5481(2) .0060(12)
C(02) .30695 .26057 .57512 .0070(13)
C(03) .38179 .23128 .68326 .0086(13)
C(04) .49030 .27283 .76443 .0099(13)
C(05) .52398 .34367 .73745 .0101(13)
C(06) .44914 .37296 .62931 .0075(13)
C(11) .0765(5) .3561(3) .3976(4) .0037(12)
C(12) .0643(5) .3759(3) .5144(5) .0085(13)
C(13) -.0268(5) .4002(3) .2993(5) .0090(13)
C(21) .2765(5) .4742(3) .4255(4) .0059(12)
C(22) .2239(5) .5174(3) .3140(5) .0094(13)
C(23) .2434(5) .5216(3) .5199(4) .0066(13)
C(31) .1809(3) .17991(15) -.0581(3) .0066(12)
C(32) .07834 .13667 -.14646 .0077(13)
C(33) .09666 .06291 -.20051 .0073(13)
C(34) .21753 .03238 -.16617 .0075(13)
C(35) .32008 .07561 -.07777 .0063(12)
C(36) .30175 .14937 -.02372 .0068(13)
C(41) .2517(5) .3412(3) -.0371(4) .0048(12)
C(42) .1975(5) .3331(3) -.1725(5) .0101(13)
C(43) .2733(5) .4321(3) .0133(5) .096(13)
C(51) -.0046(5) .3053(3) -.0683(4) .0052(13)
C(52) -.0940(5) .2577(3) -.0410(5) .0087(13)
C(53) -.0288(5) .3958(3) -.0499(5) .0090(13)
C(61) .5808(2) .23513(18) .4614(3) .0090(13)
C(62) .71037 .24367 .50532 .0084(13)
C(63) .79086 .19589 .59085 .0093(13)
C(64) .74178 .13958 .63242 .0101(13)
C(65) .61220 .13104 .58847 .0104(13)
C(66) .53170 .17882 .50294 .0066(13)
C(71) .5626(3) .30929(18) .2472(3) .0092(13)
C(72) .61028 .23864 .21259 .0117(13)
C(73) .66333 .23942 .13380 .0195(15)
C(74) .66868 .31086 .08962 .0230(15)
C(75) .62098 .38151 .12423 .0186(15)
C(76) .56793 .38073 .20302 .0089(13)
C(81) .2718(3) .05746(15) .1797(3) .0070(13)
C(82) .40248 .06185 .23248 .0080(13)
C(83) .47173 -.00250 .21186 .0094(13)
C(84) .41030 -.07123 .13848 .0088(13)
C(85) .27962 -.07562 .08573 .0093(13)
C(86) .21036 -.01127 .10635 .0074(13)
C(91) .1150(3) .1171(2) .3117(2) .0084(13)
C(92) .19323 .07393 .40482 .0063(13)
C(93) .15870 .06177 .49388 .0096(13)
C(94) .04598 .09278 .48983 .0096(13)
C(95) -.03221 .13595 .39672 .0116(13)
C(96) .00232 .14811 .30766 .0072(13)
H(1) .3306(10) .3584(7) .2153(9) ?
H(2) .1037(9) .2594(6) .2200(9) ?
H(3) .2936(11) .2240(7) .3395(9) ?
H(4) .3462(10) .2275(7) .1956(9) ?
H(5) .1505(10) .3652(7) .1857(10) ?
H(0A) .5119(10) .3894(6) .4187(9) ?
H(0B) .0481(10) .1265(6) .0826(9) ?
H(02A) .2241(10) .2274(6) .5136(9) ?
H(03A) .3547(10) .1757(7) .7037(9) ?
H(04A) .5487(10) .2503(7) .8483(9) ?
H(05A) .6090(11) .3760(7) .7996(9) ?
H(06A) .4766(10) .4280(7) .6098(9) ?
H(11A) .0608(10) .2911(7) .3705(9) ?
H(12A) -.0233(12) .3500(7) .5014(10) ?
H(12B) .1396(12) .3496(7) .5878(10) ?
H(12C) .0621(11) .4408(7) .5385(10) ?
H(13A) -.1181(12) .3820(7) .2881(10) ?
H(13B) -.0196(11) .4655(7) .3212(10) ?
H(13C) -.0248(11) .3861(7) .2132(10) ?
H(21A) .3794(10) .4728(6) .4579(9) ?
H(22A) .2576(11) .5791(7) .3357(10) ?
H(22B) .2526(11) .4890(7) .2454(10) ?
H(22C) .1208(11) .5176(7) .2708(10) ?
H(23A) .2877(11) .5803(7) .5459(10) ?
H(23B) .1420(11) .5305(7) .4843(9) ?
H(23C) .2751(11) .4924(7) .6019(10) ?
H(32A) -.0159(10) .1588(6) -.1739(9) ?
H(33A) .0177(10) .0269(7) -.2684(9) ?
H(34A) .2310(10) -.0273(6) -.2082(9) ?
H(35A) .414(11) .0515(6) -.0491(9) ?
H(36A) .3822(10) .1815(6) .0470(9) ?
H(41A) .3433(10) .3115(6) .0002(9) ?
H(42A) .2619(11) .3610(7) -.1983(10) ?
H(42B) .1842(11) .2698(7) -.2131(10) ?
H(42C) .1066(12) .3641(7) -.2113(10) ?
H(43A) .3512(11) .4532(7) .0017(10) ?
H(43B) .1920(12) .4689(7) -.0356(10) ?
H(43C) .2958(12) .4406(8) .1051(11) ?
H(51A) -.0235(9) .2890(6) -.1618(9) ?
H(52A) -.1880(11) .2700(7) -.1019(10) ?
H(52B) -.0807(10) .1926(7) -.0490(9) ?
H(52C) -.0783(11) .2764(7) .0510(10) ?
H(53A) -.1277(12) .4054(7) -.0928(10) ?
H(53B) .0068(11) .4158(7) .0451(10) ?
H(53C) .0134(11) .4325(7) -.0872(9) ?
H(62A) .7512(10) .2866(7) .4753(9) ?
H(63A) .8939(11) .2026(7) .6255(9) ?
H(64A) .8064(10) .1003(7) .6999(9) ?
H(65A) .5774(10) .0886(7) .6233(9) ?
H(66A) .4312(10) .1720(6) .4687(9) ?
H(72A) .6059(12) .1817(8) .2459(10) ?
H(73A) .7003(13) .1849(8) .1048(11) ?
H(74A) .7095(13) .3133(8) .0279(12) ?
H(75A) .6282(12) .4380(7) .0917(10) ?
H(76A) .5300(11) .4366(7) .2288(10) ?
H(82A) .4518(10) .1153(6) .2901(9) ?
H(83A) .5738(10) .0000(6) .2539(9) ?
H(84A) .4641(10) -.1222(7) .1196(9) ?
H(85A) .2319(11) -.1288(7) .0273(9) ?
H(86A) .1074(10) -.0148(6) .0648(9) ?
H(92A) .2810(10) .0499(7) .4099(9) ?
H(93A) .2190(10) .0270(6) .5654(9) ?
H(94A) .0184(10) .0844(6) .5608(9) ?
H(95A) -.1217(11) .1582(7) .3913(9) ?
H(96A) -.0599(10) .1788(6) .2347(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Re H(1) 1.704(14)
Re H(3) 1.676(12)
Re H(5) 1.698(11)
Re P(2) 2.444(7)
Re Si(2) 2.510(9)
P(1) C(01) 1.868(6)
P(1) C(21) 1.853(8)
P(2) C(41) 1.879(10)
Si(1) H(0A) 1.510(12)
Si(1) C(71) 1.935(11)
Si(2) C(81) 1.936(9)
C(02) H(02A) 1.075(9)
C(04) H(04A) 1.082(10)
C(06) H(06A) 1.082(13)
C(11) C(12) 1.542(9)
C(12) H(12A) 1.082(15)
C(12) H(12C) 1.096(13)
C(13) H(13B) 1.095(13)
C(21) H(21A) 1.104(13)
C(21) C(23) 1.539(9)
C(22) H(22B) 1.114(15)
C(23) H(23A) 1.082(13)
C(23) H(23C) 1.102(14)
C(33) H(33A) 1.095(10)
C(35) H(35A) 1.084(12)
C(41) H(41A) 1.098(12)
C(41) C(43) 1.565(7)
C(42) H(42B) 1.107(13)
C(43) H(43A) 1.079(16)
C(43) H(43C) 1.062(15)
C(51) C(52) 1.533(9)
C(52) H(52A) 1.068(12)
C(52) H(52C) 1.102(14)
C(53) H(53B) 1.096(13)
C(62) H(62A) 1.076(14)
C(64) H(64A) 1.122(11)
C(66) H(66A) 1.082(11)
C(73) H(73A) 1.090(15)
C(75) H(75A) 1.096(14)
C(82) H(82A) 1.092(10)
C(84) H(84A) 1.108(12)
C(86) H(86A) 1.099(11)
C(93) H(93A) 1.089(10)
C(95) H(95A) 1.085(13)
Re H(2) 1.707(13)
Re H(4) 1.684(13)
Re P(1) 2.444(8)
Re Si(1) 2.500(8)
P(1) C(11) 1.869(10)
P(2) C(31) 1.868(7)
P(2) C(51) 1.867(8)
Si(1) C(61) 1.942(8)
Si(2) H(0B) 1.493(11)
Si(2) C(91) 1.923(11)
C(03) H(03A) 1.094(13)
C(05) H(05A) 1.086(10)
C(11) H(11A) 1.101(12)
C(11) C(13) 1.543(7)
C(12) H(12B) 1.088(12)
C(13) H(13A) 1.083(16)
C(13) H(13C) 1.095(15)
C(21) C(22) 1.524(8)
C(22) H(22A) 1.085(13)
C(22) H(22C) 1.099(13)
C(23) H(23B) 1.093(14)
C(32) H(32A) 1.077(11)
C(34) H(34A) 1.115(11)
C(36) H(36A) 1.087(9)
C(41) C(42) 1.531(7)
C(42) H(42A) 1.095(17)
C(42) H(42C) 1.104(13)
C(43) H(43B) 1.097(13)
C(51) H(51A) 1.103(12)
C(51) C(53) 1.539(7)
C(52) H(52B) 1.094(13)
C(53) H(53A) 1.069(13)
C(53) H(53C) 1.077(16)
C(63) H(63A) 1.110(12)
C(65) H(65A) 1.064(14)
C(72) H(72A) 1.099(14)
C(74) H(74A) 1.090(18)
C(76) H(76A) 1.098(13)
C(83) H(83A) 1.089(11)
C(85) H(85A) 1.087(11)
C(92) H(92A) 1.077(13)
C(94) H(94A) 1.107(14)
C(96) H(96A) 1.066(10)
